6th Release of MFAssignR (v. 1.0.2)

This release of MFAssignR includes all the minor changes made during the lifetime of v.1.0.1 (described in Package Updates) and a couple of additional fixes.

The primary bug fix solves the problems experienced by users who use the newest version of R (v.4.2.0) while still being functional in older version of R.

A secondary bug fix is related to the visualization of the VK and MZgroups plots from the MFAssign family functions, limiting the number of groups represented in the legend to those that are actually present in the data.

Fifth Release of MFAssignR (Version 1.0.1)

This announcement regards the release of MFAssignR version 1.0.1, which works with R version >= 4.0.0.

This new version also adds new heteroatoms for assignment (79Br, 81Br, and 126I), and the ability to use 2 or 3 column data frames, allowing users to assign formulas to LC-MS data and keep the retention time connected to the mass and abundance.

There are also a variety of more "under-the-hood" changes that improve the functionality of many of the functions in the package and are described in more detail in "Package Updates".

Additionally, this release archives MFAssignR 1.0.0, which is directly related to the version described in the publication:
Schum SK, LE Brown, LR Mazzoleni, MFAssignR: Molecular Formula Assignment Software for Ultrahigh Resolution Mass Spectrometry Analysis of Environmental Complex Mixtures, Revised and Re-Submitted, Environmental Research, 2020.

Fifth Release of MFAssignR

This is the version of MFAssignR that was uploaded in February 2020. It has improvements to the formula extension mechanism, accounting for situations where the Kendrick mass defect "wraps" around the plot. New parameters have been added to give the user control of the mass defect "break points" for this wrapping.

Additionally, there has been a major overhaul of the Recal() function which removes the four optional methods of recalibration and replaces them with a single and improved method, relying on the same principles, but restricts recalibrant ions to only those selected by the chosen series and a small formula extension on the O and H2 series.

Additional, minor internal improvements have been made as well. If you downloaded this package after February 2020, this release notification applies to the version that you have and there is no need to download it again.

Fourth Release of MFAssignR

This is the release for version 0.0.5 of MFAssignR. It includes improvements to IsoFiltR(), allowing more user control. Also, the four versions of recalibration have been rolled into a single function. Miscellaneous improvements to MFAssign and MFAssignCHO have also been done. See "Package Updates", ReadMe, or User Manual Vignette for more information.

Third Release of MFAssignR

This version of MFAssignR contains several updates to the MFAssign functions and recalibration functions. Improvements to IsoFiltR and the addition of the Recal_2() were part of v0.0.3, though there wasn't an official release for that version of the package.

v0.0.4 includes:
Removal of MFAssignAll() and MFAssignAll_MSMS(), and the addition of their functionality to MFAssign() and MFAssignCHO() with the addition of the "Ambig" and "MSMS" parameters.

Making the sulfur isotope check for formula assignment optional via the "SulfCheck" parameter.

Addition of two new recalibration functions, RecalX() and Recal_2X().

General improvements to the flexibility and transparency of molecular formula assignment and the other functions in this package.

See the documentation for further detail.

Second Release MFAssignR

This is an update to MFAssignR, the changes are as follows:

• Positive odd electron formula assignment (POEx) now works.
• Negative odd electron formula assignment (NOEx) has been implemented.
• Fluorine (Flx) has been added as another possible heteroatom for assignment.

First release of MFAssignR

This is the first public release of MFAssignR.